Information card for entry 7021615

Structure parameters

• Formula: C8 H11 N3 O3
• Calculated formula: C8 H11 N3 O3
• SMILES: n1(c(=O)c(O)c(nc1C)C(=O)NC)C
• Title of publication: A novel V(IV)O-pyrimidinone complex: synthesis, solution speciation and human serum protein binding.
• Authors of publication: Gonçalves, Gisela; Tomaz, Isabel; Correia, Isabel; Veiros, Luís F; Castro, M Margarida C A; Avecilla, Fernando; Palacio, Lorena; Maestro, Miguel; Kiss, Tamás; Jakusch, Tamás; Garcia, M Helena V; Pessoa, João Costa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 33
• Pages of publication: 11841 - 11861
• a: 16.6 ± 0.002 Å
• b: 7.8212 ± 0.0011 Å
• c: 14.414 ± 0.002 Å
• α: 90°
• β: 105.112 ± 0.002°
• γ: 90°
• Cell volume: 1806.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No